cclib

IMPORTANT for upcoming 2.0 release We are preparing for the 2.0 release now that 1.8.1 is done. Although most of the new features are on the unstable main branch, we will now be making some breaking changes to the default master branch. See https://github.com/cclib/cclib/issues/1395 for more information.

• If you choose to follow main, we reserve the right to rewrite history until the final v2.0 tag is created, after which main will replace master as the default branch.
• We do not expect to make any further tagged or versioned releases on the master branch.
• This message will disappear when the final release of 2.0, after any alphas/release candidates/etc. is made.

<img src="./logo.png" alt="cclib logo" width="100" />

cclib is a Python library that provides parsers for output files of computational chemistry packages. It also provides a platform for computational chemists to implement algorithms in a platform-independent way.

For more information, go to https://cclib.github.io. There is a mailing list for questions at https://groups.google.com/g/cclib.

Citing cclib

If you use cclib, please cite the following article:

@article{10.1063/5.0216778,
    author = {Berquist, Eric and Dumi, Amanda and Upadhyay, Shiv and Abarbanel, Omri D. and Cho, Minsik and Gaur, Sagar and Cano Gil, Victor Hugo and Hutchison, Geoffrey R. and Lee, Oliver S. and Rosen, Andrew S. and Schamnad, Sanjeed and Schneider, Felipe S. S. and Steinmann, Casper and Stolyarchuk, Maxim and Vandezande, Jonathon E. and Zak, Weronika and Langner, Karol M.},
    title = {cclib 2.0: An updated architecture for interoperable computational chemistry},
    journal = {The Journal of Chemical Physics},
    volume = {161},
    number = {4},
    pages = {042501},
    year = {2024},
    month = {07},
    issn = {0021-9606},
    doi = {10.1063/5.0216778},
    url = {https://doi.org/10.1063/5.0216778},
}

For the original paper on cclib (before version 2.0), please refer to the following article:

@article{https://doi.org/10.1002/jcc.20823,
    author = {O'boyle, Noel M. and Tenderholt, Adam L. and Langner, Karol M.},
    title = {cclib: A library for package-independent computational chemistry algorithms},
    journal = {Journal of Computational Chemistry},
    volume = {29},
    number = {5},
    pages = {839-845},
    keywords = {computational chemistry, algorithms, Python},
    doi = {https://doi.org/10.1002/jcc.20823},
    url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20823},
    year = {2008}
}